ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate

C13H12ClN3O3S — CID 4615881

IUPACethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O3S/c1-2-20-11(18)10-7-21-13(16-10)17-12(19)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17,19)
InChIKeyPWOZQVRYZOCPKP-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.62
Rot. Bonds4

About ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 4615881) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
PubChem CID4615881
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Nameethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O3S/c1-2-20-11(18)10-7-21-13(16-10)17-12(19)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17,19)
InChIKeyPWOZQVRYZOCPKP-UHFFFAOYSA-N
XLogP3.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate (CID 4615881) is ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is PWOZQVRYZOCPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-2-20-11(18)10-7-21-13(16-10)17-12(19)15-9-5-3-4-8(14)6-9/h3-7H,2H2,1H3,(H2,15,16,17,19).
What are the key properties of ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 325.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4615881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).